ANALYTICONDISCOVERY-ZINC04222495

MMsINC code: MMs00030944

• Type: Neutral
• Formula: C₂₉H₃₇FN₄O₅S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)N1CCN(CC1)C(=O)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H37FN4O5S/c1-17(36)33-9-11-34(12-10-33)24(38)14-20-25-21(15-22-28(20,2)8-7-23(37)29(22,3)16-35)40-27(31-25)32-26(39)18-5-4-6-19(30)13-18/h4-6,13,20,22-23,35,37H,7-12,14-16H2,1-3H3,(H,31,32,39)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=227.81 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.702 g/mol
• logS: -4.78508
• SlogP: 3.03077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758883
• Sterimol/B1: 2.2435
• Sterimol/B2: 2.6835
• Sterimol/B3: 5.40167
• Sterimol/B4: 13.9481
• Sterimol/L: 18.6447

Surface and Volume Properties

• Accessible surface: 810.473
• Positive charged surface: 532.331
• Negative charged surface: 278.142
• Volume: 514.75
• Hydrophobic surface: 599.062
• Hydrophilic surface: 211.411

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0